Lightstone, Felice C.

A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

Carpenter, T. S., Kirshner, D. A., Lau, E. Y., Wong, S. E., Nilmeier, J. P., & Lightstone, F. C. (2014) · Biophysical Journal

Barrier Structure and Function StudiesComputational Drug Discovery Methods

Cited by 306

Deep generative molecular design reshapes drug discovery

Zeng, X., Wang, F., Luo, Y., Kang, S.-G., Tang, J., Lightstone, F. C., Fang, E. F., Cornell, W., Nussinov, R., & Cheng, F. (2022) · Cell Reports Medicine

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 295

Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.

Yang, Y., Lightstone, F. C., & Wong, S. E. (2013) · Expert Opinion on Drug Discovery

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 65

ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

Zhang, X., Sundram, S., Oppelstrup, T., Kokkila-Schumacher, S. I. L., Carpenter, T. S., Ingólfsson, H. I., Streitz, F. H., Lightstone, F. C., & Glosli, J. N. (2020) · The Journal of Chemical Physics

Parallel Computing and Optimization TechniquesComputer Graphics and Visualization Techniques

Cited by 25

‘Asynchronous reciprocal coupling of Martini 2.2 coarse-grained and CHARMM36 all-atom simulations in an automated multiscale framework’

López, C. A., Zhang, X., Aydin, F., Shrestha, R., Van, Q. N., Stanley, C. B., Carpenter, T. S., Nguyen, K., Patel, L. A., Chen, D., et al. (2022) · Journal of Chemical Theory and Computation

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

Cited by 18

Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method

Stevenson, G. A., Kirshner, D., Bennion, B. J., Yang, Y., Zhang, X., Zemla, A., Torres, M. W., Epstein, A., Jones, D., Kim, H., et al. (2023) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Interaction Studies and Fluorescence Analysis

Cited by 7

Abstract RF02-02: BBO-10203, a first-in-class, orally bioavailable, selective covalent small molecule that inhibits RAS-driven PI3Kalpha activity without affecting glucose metabolism

Beltran, P., Dhirendra, S., Xu, R., Chen, M., Czyzyk, D., Donovan, S., Feng, S., Feng, C., Fu, L., Lightstone, F., et al. (2024) · Cancer Research

PI3K/AKT/mTOR signaling in cancerProtein Kinase Regulation and GTPase Signaling

Cited by 6